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Ca3PuSb3

Alexandria ALEX

Alex-ID: agm003545661 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ca3PuSb3
Alex-ID
agm003545661
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
484.04
ų
晶胞参数 a
8.1155
Å
晶胞参数 b
8.1155
Å
晶胞参数 c
8.1563
Å
α 角
90.80
°
β 角
90.80
°
γ 角
115.66
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3PuSb3
Ca
6.00 · 42.9%
Pu
2.00 · 14.3%
Sb
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2568
eV/atom
形成能
-0.6601
eV/atom
校正后总能量
-74.6513
eV
原始总能量
-74.6513
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
24.8475
总磁矩
9.9842
μB

其他信息

原型 ID

AB3C3_304_spg12

分解产物

Ca5Sb4 Ca16Sb11 Pu4Sb3

计算时间

2022-03-23 09:12:45.376742

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545661).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003545661
data_agm003545661
_cell_length_a     8.11552
_cell_length_b     8.11552
_cell_length_c     8.15631
_cell_angle_alpha  90.79862
_cell_angle_beta   90.79862
_cell_angle_gamma  115.66006
_cell_volume       484.04397
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.63695 0.63695 0.38216 1.00000
  Ca2 Ca 0.16377 0.83623 0.50000 1.00000
  Ca3 Ca 0.83623 0.16377 0.50000 1.00000
  Ca4 Ca 0.21237 0.78763 0.00000 1.00000
  Ca5 Ca 0.78763 0.21237 0.00000 1.00000
  Ca6 Ca 0.36305 0.36305 0.61784 1.00000
  Pu1 Pu 0.73402 0.73402 0.91315 1.00000
  Pu2 Pu 0.26598 0.26598 0.08685 1.00000
  Sb1 Sb 0.94334 0.94334 0.22487 1.00000
  Sb2 Sb 0.81605 0.47948 0.70573 1.00000
  Sb3 Sb 0.47948 0.81605 0.70573 1.00000
  Sb4 Sb 0.18395 0.52052 0.29427 1.00000
  Sb5 Sb 0.52052 0.18395 0.29427 1.00000
  Sb6 Sb 0.05666 0.05666 0.77513 1.00000
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